3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride

C25H27Cl3N2O — CID 45263436

IUPAC3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
SMILESC[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C25H26Cl2N2O.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)28-23-11-4-5-12-24(23)29-25(30)18-13-14-21(26)22(27)15-18;/h2-3,6-10,13-16,23-24,28H,4-5,11-12H2,1H3,(H,29,30);1H/t16-,23+,24+;/m1./s1
InChIKeyPAFGZACCNDAGHX-ASKHSIQVSA-N
MW477.86 g/mol
LogP6.96
Rot. Bonds5

About 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride

3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride (PubChem CID 45263436) has the molecular formula C25H27Cl3N2O and a molecular weight of 477.86 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
PubChem CID45263436
Molecular FormulaC25H27Cl3N2O
Molecular Weight477.86 g/mol
Exact Mass476.12
IUPAC Name3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride
SMILESC[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C25H26Cl2N2O.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)28-23-11-4-5-12-24(23)29-25(30)18-13-14-21(26)22(27)15-18;/h2-3,6-10,13-16,23-24,28H,4-5,11-12H2,1H3,(H,29,30);1H/t16-,23+,24+;/m1./s1
InChIKeyPAFGZACCNDAGHX-ASKHSIQVSA-N
XLogP6.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride?
The IUPAC name of 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride (CID 45263436) is 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride?
The canonical SMILES for 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride is C[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl.
What is the InChIKey of 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride?
The InChIKey is PAFGZACCNDAGHX-ASKHSIQVSA-N. The full InChI is InChI=1S/C25H26Cl2N2O.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)28-23-11-4-5-12-24(23)29-25(30)18-13-14-21(26)22(27)15-18;/h2-3,6-10,13-16,23-24,28H,4-5,11-12H2,1H3,(H,29,30);1H/t16-,23+,24+;/m1./s1.
What are the key properties of 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride?
3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride has a molecular weight of 477.86 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride is sourced from PubChem (CID 45263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).